Molecule ID: mol2637

SMILES: COc1ccc2nccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2n1

InChI: InChI=1S/C26H30N4O4/c1-33-24-5-3-20-25(30-24)18(9-13-27-20)6-10-26(32)11-7-19(8-12-26)28-15-17-2-4-22-21(14-17)29-23(31)16-34-22/h2-5,9,13-14,19,28,32H,6-8,10-12,15-16H2,1H3,(H,29,31)/t19-,26+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.54 Manchester 2 » 1
8.14 Manchester 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization